Sr2H13
Alexandria ALEXAlex-ID: agm097633558 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B13_409_spg1
SrH10 SrH2
2025-06-15 11:26:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097633558).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm097633558
data_agm097633558
_cell_length_a 4.07229
_cell_length_b 7.57182
_cell_length_c 6.98347
_cell_angle_alpha 92.94611
_cell_angle_beta 89.75236
_cell_angle_gamma 78.22822
_cell_volume 210.50103
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sr1 Sr 0.24639 0.91504 0.28783 1.00000
Sr2 Sr 0.72035 0.99405 0.80758 1.00000
H1 H 0.23674 0.59853 0.48640 1.00000
H2 H 0.86301 0.17553 0.52026 1.00000
H3 H 0.04937 0.15456 0.57359 1.00000
H4 H 0.77886 0.84776 0.49608 1.00000
H5 H 0.45603 0.53596 0.09099 1.00000
H6 H 0.80126 0.62639 0.83964 1.00000
H7 H 0.41427 0.54612 0.46574 1.00000
H8 H 0.28463 0.25685 0.30452 1.00000
H9 H 0.27030 0.56395 0.07242 1.00000
H10 H 0.77428 0.84673 0.10382 1.00000
H11 H 0.10485 0.27027 0.26159 1.00000
H12 H 0.80092 0.62619 0.73068 1.00000
H13 H 0.19875 0.04207 0.95886 1.00000
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